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Geometry for C6H5Br (bromobenzene) 1A1 C2V

1910171554
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H INChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N

B97D3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Br1 0.0000 0.0000 1.8170   1.8170 0.0000 0.0000
C2 0.0000 0.0000 -0.1092   -0.1092 0.0000 0.0000
C3 0.0000 1.2172 -0.7898   -0.7898 1.2172 0.0000
C4 0.0000 -1.2172 -0.7898   -0.7898 -1.2172 0.0000
C5 0.0000 1.2078 -2.1865   -2.1865 1.2078 0.0000
C6 0.0000 -1.2078 -2.1865   -2.1865 -1.2078 0.0000
C7 0.0000 0.0000 -2.8872   -2.8872 0.0000 0.0000
H8 0.0000 2.1530 -0.2398   -0.2398 2.1530 0.0000
H9 0.0000 -2.1530 -0.2398   -0.2398 -2.1530 0.0000
H10 0.0000 2.1529 -2.7242   -2.7242 2.1529 0.0000
H11 0.0000 -2.1529 -2.7242   -2.7242 -2.1529 0.0000
H12 0.0000 0.0000 -3.9741   -3.9741 0.0000 0.0000
Atom - Atom Distances (Å)
  Br1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
Br1 1.9262 2.8770 2.8770 4.1818 4.1818 4.7043 2.9776 2.9776 5.0257 5.0257 5.7911
C2 1.9262 1.3945 1.3945 2.4029 2.4029 2.7780 2.1570 2.1570 3.3872 3.3872 3.8649
C3 2.8770 1.3945 2.4343 1.3968 2.7985 2.4250 1.0855 3.4147 2.1489 3.8858 3.4090
C4 2.8770 1.3945 2.4343 2.7985 1.3968 2.4250 3.4147 1.0855 3.8858 2.1489 3.4090
C5 4.1818 2.4029 1.3968 2.7985 2.4156 1.3963 2.1640 3.8839 1.0874 3.4035 2.1573
C6 4.1818 2.4029 2.7985 1.3968 2.4156 1.3963 3.8839 2.1640 3.4035 1.0874 2.1573
C7 4.7043 2.7780 2.4250 2.4250 1.3963 1.3963 3.4123 3.4123 2.1591 2.1591 1.0868
H8 2.9776 2.1570 1.0855 3.4147 2.1640 3.8839 3.4123 4.3060 2.4844 4.9712 4.3104
H9 2.9776 2.1570 3.4147 1.0855 3.8839 2.1640 3.4123 4.3060 4.9712 2.4844 4.3104
H10 5.0257 3.3872 2.1489 3.8858 1.0874 3.4035 2.1591 2.4844 4.9712 4.3058 2.4894
H11 5.0257 3.3872 3.8858 2.1489 3.4035 1.0874 2.1591 4.9712 2.4844 4.3058 2.4894
H12 5.7911 3.8649 3.4090 3.4090 2.1573 2.1573 1.0868 4.3104 4.3104 2.4894 2.4894
Maximum atom distance is 5.7911Å between atoms Br1 and H12.
picture of bromobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br1 C2 C3 119.212 Br1 C2 C4 119.212
C2 C3 C5 118.828 C2 C4 C6 118.828
C3 C2 C4 121.577 C3 C5 C7 120.503
C4 C6 C7 120.503 C5 C7 C6 119.761
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H8 120.349 C2 C4 H9 120.349
C3 C5 H10 119.253 C4 C6 H11 119.253
C5 C3 H8 120.823 C5 C7 H12 120.120
C6 C4 H9 120.823 C6 C7 H12 120.120
C7 C5 H10 120.244 C7 C6 H11 120.244

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.